USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 62 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.263 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.216 -1.689 -5.319 1.00 0.00 N ATOM 2 CA CYS A 1 -2.832 -1.493 -5.798 1.00 0.00 C ATOM 3 C CYS A 1 -2.002 -0.784 -4.695 1.00 0.00 C ATOM 4 O CYS A 1 -2.001 0.448 -4.595 1.00 0.00 O ATOM 5 CB CYS A 1 -2.863 -0.733 -7.143 1.00 0.00 C ATOM 6 SG CYS A 1 -1.180 -0.554 -7.820 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.775 -2.164 -6.056 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.206 -2.275 -4.460 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.643 -0.765 -5.103 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.339 -2.446 -5.990 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.492 -1.268 -7.855 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.310 0.251 -7.000 1.00 0.00 H new ATOM 0 HG CYS A 1 -1.233 0.086 -8.951 1.00 0.00 H new ATOM 14 N GLY A 2 -1.300 -1.575 -3.864 1.00 0.00 N ATOM 15 CA GLY A 2 -0.473 -1.026 -2.768 1.00 0.00 C ATOM 16 C GLY A 2 0.124 -2.134 -1.887 1.00 0.00 C ATOM 17 O GLY A 2 1.202 -2.646 -2.198 1.00 0.00 O ATOM 0 H GLY A 2 -1.287 -2.593 -3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.332 -0.424 -3.188 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.080 -0.362 -2.153 1.00 0.00 H new ATOM 21 N GLY A 3 -0.569 -2.461 -0.780 1.00 0.00 N ATOM 22 CA GLY A 3 -0.156 -3.514 0.188 1.00 0.00 C ATOM 23 C GLY A 3 1.187 -3.316 0.877 1.00 0.00 C ATOM 24 O GLY A 3 1.299 -2.623 1.891 1.00 0.00 O ATOM 0 H GLY A 3 -1.442 -2.001 -0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.925 -3.591 0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.132 -4.469 -0.337 1.00 0.00 H new ATOM 28 N ILE A 4 2.189 -3.967 0.278 1.00 0.00 N ATOM 29 CA ILE A 4 3.625 -3.824 0.666 1.00 0.00 C ATOM 30 C ILE A 4 4.161 -2.336 0.620 1.00 0.00 C ATOM 31 O ILE A 4 5.216 -2.046 1.192 1.00 0.00 O ATOM 32 CB ILE A 4 4.490 -4.854 -0.151 1.00 0.00 C ATOM 33 CG1 ILE A 4 5.924 -5.101 0.404 1.00 0.00 C ATOM 34 CG2 ILE A 4 4.588 -4.528 -1.666 1.00 0.00 C ATOM 35 CD1 ILE A 4 5.995 -5.700 1.818 1.00 0.00 C ATOM 0 H ILE A 4 2.042 -4.615 -0.496 1.00 0.00 H new ATOM 0 HA ILE A 4 3.720 -4.073 1.723 1.00 0.00 H new ATOM 0 HB ILE A 4 3.923 -5.776 -0.020 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.449 -5.767 -0.280 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.463 -4.154 0.403 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.200 -5.282 -2.162 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.589 -4.526 -2.103 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.044 -3.547 -1.798 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.038 -5.831 2.106 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.506 -5.028 2.523 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.492 -6.667 1.829 1.00 0.00 H new ATOM 47 N ARG A 5 3.426 -1.418 -0.055 1.00 0.00 N ATOM 48 CA ARG A 5 3.817 0.010 -0.194 1.00 0.00 C ATOM 49 C ARG A 5 2.541 0.873 -0.405 1.00 0.00 C ATOM 50 O ARG A 5 1.821 0.715 -1.397 1.00 0.00 O ATOM 51 CB ARG A 5 4.900 0.209 -1.302 1.00 0.00 C ATOM 52 CG ARG A 5 4.551 -0.190 -2.763 1.00 0.00 C ATOM 53 CD ARG A 5 4.083 0.981 -3.653 1.00 0.00 C ATOM 54 NE ARG A 5 3.484 0.472 -4.915 1.00 0.00 N ATOM 55 CZ ARG A 5 2.266 0.800 -5.390 1.00 0.00 C ATOM 56 NH1 ARG A 5 1.443 1.671 -4.810 1.00 0.00 N ATOM 57 NH2 ARG A 5 1.862 0.221 -6.503 1.00 0.00 N ATOM 0 H ARG A 5 2.546 -1.645 -0.518 1.00 0.00 H new ATOM 0 HA ARG A 5 4.294 0.350 0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.181 1.262 -1.305 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.784 -0.356 -1.006 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.428 -0.649 -3.220 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.769 -0.949 -2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.352 1.584 -3.115 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.927 1.631 -3.881 1.00 0.00 H new ATOM 0 HE ARG A 5 4.041 -0.180 -5.467 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.721 2.139 -3.948 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.534 1.870 -5.228 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.465 -0.452 -6.976 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.946 0.445 -6.891 1.00 0.00 H new ATOM 71 N GLY A 6 2.254 1.776 0.550 1.00 0.00 N ATOM 72 CA GLY A 6 1.079 2.680 0.480 1.00 0.00 C ATOM 73 C GLY A 6 -0.300 2.013 0.678 1.00 0.00 C ATOM 74 O GLY A 6 -0.952 1.661 -0.309 1.00 0.00 O ATOM 0 H GLY A 6 2.822 1.904 1.388 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.197 3.456 1.236 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.085 3.176 -0.490 1.00 0.00 H new ATOM 78 N GLU A 7 -0.735 1.858 1.941 1.00 0.00 N ATOM 79 CA GLU A 7 -2.048 1.244 2.276 1.00 0.00 C ATOM 80 C GLU A 7 -2.434 1.725 3.704 1.00 0.00 C ATOM 81 O GLU A 7 -1.863 1.271 4.703 1.00 0.00 O ATOM 82 CB GLU A 7 -2.010 -0.307 2.144 1.00 0.00 C ATOM 83 CG GLU A 7 -3.393 -0.987 2.270 1.00 0.00 C ATOM 84 CD GLU A 7 -3.342 -2.495 2.022 1.00 0.00 C ATOM 85 OE1 GLU A 7 -3.043 -3.254 2.970 1.00 0.00 O ATOM 86 OE2 GLU A 7 -3.596 -2.926 0.877 1.00 0.00 O ATOM 0 H GLU A 7 -0.197 2.149 2.757 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.814 1.563 1.569 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.576 -0.568 1.179 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.348 -0.710 2.911 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.793 -0.802 3.267 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.082 -0.531 1.560 1.00 0.00 H new ATOM 93 N ARG A 8 -3.404 2.657 3.785 1.00 0.00 N ATOM 94 CA ARG A 8 -3.889 3.216 5.077 1.00 0.00 C ATOM 95 C ARG A 8 -5.306 3.809 4.813 1.00 0.00 C ATOM 96 O ARG A 8 -5.429 4.939 4.328 1.00 0.00 O ATOM 97 CB ARG A 8 -2.888 4.255 5.669 1.00 0.00 C ATOM 98 CG ARG A 8 -3.240 4.756 7.092 1.00 0.00 C ATOM 99 CD ARG A 8 -2.213 5.728 7.707 1.00 0.00 C ATOM 100 NE ARG A 8 -2.216 7.056 7.039 1.00 0.00 N ATOM 101 CZ ARG A 8 -1.385 8.068 7.351 1.00 0.00 C ATOM 102 NH1 ARG A 8 -0.461 8.007 8.307 1.00 0.00 N ATOM 103 NH2 ARG A 8 -1.493 9.191 6.666 1.00 0.00 N ATOM 0 H ARG A 8 -3.875 3.045 2.968 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.957 2.439 5.838 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.894 3.809 5.691 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.838 5.113 4.999 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.211 5.249 7.058 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.343 3.894 7.751 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.430 5.858 8.767 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.217 5.291 7.636 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.894 7.211 6.293 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.350 7.154 8.856 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.136 8.813 8.491 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.190 9.272 5.926 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.879 9.978 6.876 1.00 0.00 H new ATOM 117 N GLY A 9 -6.372 3.049 5.143 1.00 0.00 N ATOM 118 CA GLY A 9 -7.767 3.503 4.939 1.00 0.00 C ATOM 119 C GLY A 9 -8.312 4.269 6.150 1.00 0.00 C ATOM 120 O GLY A 9 -8.912 3.637 7.049 1.00 0.00 O ATOM 121 OXT GLY A 9 -8.144 5.507 6.208 1.00 0.00 O ATOM 0 H GLY A 9 -6.294 2.118 5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.814 4.142 4.057 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.403 2.640 4.742 1.00 0.00 H new TER 125 GLY A 9